USER MOD reduce.3.24.130724 H: found=0, std=0, add=158, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 157 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ASP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= -0.413 K(o=-0.41,f=-3.7!) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 7 MET CE :methyl -138:sc= -1.2 (180deg=-3.24!) USER MOD Single : A 8 SER OG : rot -47:sc= 0.472 USER MOD Single : A 9 SER OG : rot -90:sc= 0.273 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 50:sc= 0.936 USER MOD Single : A 15 SER OG : rot 128:sc= -2.34! USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 180:sc= -0.145 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 11.731 -2.369 17.280 1.00 1.00 N ATOM 2 CA ASP A 1 10.566 -2.074 16.396 1.00 1.00 C ATOM 3 C ASP A 1 9.725 -3.337 16.187 1.00 1.00 C ATOM 4 O ASP A 1 8.529 -3.340 16.404 1.00 1.00 O ATOM 5 CB ASP A 1 11.182 -1.613 15.075 1.00 1.00 C ATOM 6 CG ASP A 1 10.174 -0.751 14.312 1.00 1.00 C ATOM 7 OD1 ASP A 1 9.746 0.251 14.861 1.00 1.00 O ATOM 8 OD2 ASP A 1 9.848 -1.106 13.192 1.00 1.00 O ATOM 0 H1 ASP A 1 12.293 -1.504 17.414 1.00 1.00 H new ATOM 0 H2 ASP A 1 11.390 -2.706 18.203 1.00 1.00 H new ATOM 0 H3 ASP A 1 12.323 -3.102 16.841 1.00 1.00 H new ATOM 0 HA ASP A 1 9.903 -1.321 16.822 1.00 1.00 H new ATOM 0 HB2 ASP A 1 12.092 -1.044 15.265 1.00 1.00 H new ATOM 0 HB3 ASP A 1 11.466 -2.477 14.474 1.00 1.00 H new ATOM 14 N PHE A 2 10.338 -4.410 15.767 1.00 1.00 N ATOM 15 CA PHE A 2 9.569 -5.668 15.547 1.00 1.00 C ATOM 16 C PHE A 2 8.700 -5.974 16.768 1.00 1.00 C ATOM 17 O PHE A 2 7.546 -6.340 16.646 1.00 1.00 O ATOM 18 CB PHE A 2 10.626 -6.755 15.354 1.00 1.00 C ATOM 19 CG PHE A 2 9.946 -8.077 15.089 1.00 1.00 C ATOM 20 CD1 PHE A 2 9.395 -8.807 16.150 1.00 1.00 C ATOM 21 CD2 PHE A 2 9.868 -8.574 13.782 1.00 1.00 C ATOM 22 CE1 PHE A 2 8.765 -10.033 15.904 1.00 1.00 C ATOM 23 CE2 PHE A 2 9.238 -9.800 13.536 1.00 1.00 C ATOM 24 CZ PHE A 2 8.687 -10.529 14.597 1.00 1.00 C ATOM 0 H PHE A 2 11.336 -4.470 15.567 1.00 1.00 H new ATOM 0 HA PHE A 2 8.900 -5.597 14.689 1.00 1.00 H new ATOM 0 HB2 PHE A 2 11.280 -6.497 14.521 1.00 1.00 H new ATOM 0 HB3 PHE A 2 11.254 -6.828 16.242 1.00 1.00 H new ATOM 0 HD1 PHE A 2 9.456 -8.424 17.158 1.00 1.00 H new ATOM 0 HD2 PHE A 2 10.294 -8.012 12.964 1.00 1.00 H new ATOM 0 HE1 PHE A 2 8.340 -10.596 16.722 1.00 1.00 H new ATOM 0 HE2 PHE A 2 9.177 -10.183 12.528 1.00 1.00 H new ATOM 0 HZ PHE A 2 8.201 -11.475 14.407 1.00 1.00 H new ATOM 34 N LEU A 3 9.241 -5.825 17.946 1.00 1.00 N ATOM 35 CA LEU A 3 8.438 -6.105 19.172 1.00 1.00 C ATOM 36 C LEU A 3 7.186 -5.227 19.182 1.00 1.00 C ATOM 37 O LEU A 3 6.149 -5.612 19.683 1.00 1.00 O ATOM 38 CB LEU A 3 9.354 -5.750 20.341 1.00 1.00 C ATOM 39 CG LEU A 3 9.728 -7.023 21.099 1.00 1.00 C ATOM 40 CD1 LEU A 3 11.220 -7.305 20.919 1.00 1.00 C ATOM 41 CD2 LEU A 3 9.420 -6.840 22.586 1.00 1.00 C ATOM 0 H LEU A 3 10.201 -5.523 18.113 1.00 1.00 H new ATOM 0 HA LEU A 3 8.105 -7.142 19.224 1.00 1.00 H new ATOM 0 HB2 LEU A 3 10.253 -5.254 19.975 1.00 1.00 H new ATOM 0 HB3 LEU A 3 8.854 -5.049 21.010 1.00 1.00 H new ATOM 0 HG LEU A 3 9.150 -7.861 20.708 1.00 1.00 H new ATOM 0 HD11 LEU A 3 11.486 -8.213 21.460 1.00 1.00 H new ATOM 0 HD12 LEU A 3 11.440 -7.436 19.860 1.00 1.00 H new ATOM 0 HD13 LEU A 3 11.798 -6.467 21.309 1.00 1.00 H new ATOM 0 HD21 LEU A 3 9.687 -7.748 23.127 1.00 1.00 H new ATOM 0 HD22 LEU A 3 9.997 -6.002 22.977 1.00 1.00 H new ATOM 0 HD23 LEU A 3 8.356 -6.640 22.715 1.00 1.00 H new ATOM 53 N ASN A 4 7.275 -4.051 18.623 1.00 1.00 N ATOM 54 CA ASN A 4 6.088 -3.151 18.592 1.00 1.00 C ATOM 55 C ASN A 4 4.976 -3.792 17.761 1.00 1.00 C ATOM 56 O ASN A 4 3.812 -3.718 18.101 1.00 1.00 O ATOM 57 CB ASN A 4 6.585 -1.866 17.928 1.00 1.00 C ATOM 58 CG ASN A 4 6.248 -0.668 18.815 1.00 1.00 C ATOM 59 OD1 ASN A 4 5.798 -0.831 19.932 1.00 1.00 O ATOM 60 ND2 ASN A 4 6.448 0.540 18.362 1.00 1.00 N ATOM 0 H ASN A 4 8.117 -3.675 18.187 1.00 1.00 H new ATOM 0 HA ASN A 4 5.679 -2.961 19.584 1.00 1.00 H new ATOM 0 HB2 ASN A 4 7.662 -1.921 17.767 1.00 1.00 H new ATOM 0 HB3 ASN A 4 6.122 -1.748 16.948 1.00 1.00 H new ATOM 0 HD21 ASN A 4 6.227 1.347 18.946 1.00 1.00 H new ATOM 0 HD22 ASN A 4 6.826 0.677 17.424 1.00 1.00 H new ATOM 67 N SER A 5 5.327 -4.426 16.675 1.00 1.00 N ATOM 68 CA SER A 5 4.289 -5.078 15.828 1.00 1.00 C ATOM 69 C SER A 5 3.689 -6.272 16.573 1.00 1.00 C ATOM 70 O SER A 5 2.487 -6.388 16.708 1.00 1.00 O ATOM 71 CB SER A 5 5.031 -5.543 14.576 1.00 1.00 C ATOM 72 OG SER A 5 4.227 -5.288 13.432 1.00 1.00 O ATOM 0 H SER A 5 6.285 -4.520 16.339 1.00 1.00 H new ATOM 0 HA SER A 5 3.467 -4.405 15.583 1.00 1.00 H new ATOM 0 HB2 SER A 5 5.984 -5.021 14.489 1.00 1.00 H new ATOM 0 HB3 SER A 5 5.256 -6.607 14.647 1.00 1.00 H new ATOM 0 HG SER A 5 4.701 -5.584 12.627 1.00 1.00 H new ATOM 78 N ALA A 6 4.515 -7.154 17.065 1.00 1.00 N ATOM 79 CA ALA A 6 3.982 -8.328 17.810 1.00 1.00 C ATOM 80 C ALA A 6 3.038 -7.846 18.911 1.00 1.00 C ATOM 81 O ALA A 6 2.164 -8.563 19.358 1.00 1.00 O ATOM 82 CB ALA A 6 5.210 -9.012 18.412 1.00 1.00 C ATOM 0 H ALA A 6 5.531 -7.113 16.984 1.00 1.00 H new ATOM 0 HA ALA A 6 3.418 -9.009 17.173 1.00 1.00 H new ATOM 0 HB1 ALA A 6 4.897 -9.889 18.978 1.00 1.00 H new ATOM 0 HB2 ALA A 6 5.885 -9.318 17.612 1.00 1.00 H new ATOM 0 HB3 ALA A 6 5.725 -8.317 19.075 1.00 1.00 H new ATOM 88 N MET A 7 3.209 -6.627 19.347 1.00 1.00 N ATOM 89 CA MET A 7 2.325 -6.080 20.413 1.00 1.00 C ATOM 90 C MET A 7 1.052 -5.505 19.789 1.00 1.00 C ATOM 91 O MET A 7 -0.047 -5.795 20.217 1.00 1.00 O ATOM 92 CB MET A 7 3.144 -4.974 21.075 1.00 1.00 C ATOM 93 CG MET A 7 3.015 -5.078 22.595 1.00 1.00 C ATOM 94 SD MET A 7 1.264 -5.075 23.056 1.00 1.00 S ATOM 95 CE MET A 7 0.847 -3.459 22.356 1.00 1.00 C ATOM 0 H MET A 7 3.926 -5.985 19.009 1.00 1.00 H new ATOM 0 HA MET A 7 2.016 -6.841 21.130 1.00 1.00 H new ATOM 0 HB2 MET A 7 4.191 -5.058 20.782 1.00 1.00 H new ATOM 0 HB3 MET A 7 2.796 -3.998 20.737 1.00 1.00 H new ATOM 0 HG2 MET A 7 3.493 -5.991 22.949 1.00 1.00 H new ATOM 0 HG3 MET A 7 3.529 -4.243 23.072 1.00 1.00 H new ATOM 0 HE1 MET A 7 0.199 -2.919 23.047 1.00 1.00 H new ATOM 0 HE2 MET A 7 1.760 -2.887 22.193 1.00 1.00 H new ATOM 0 HE3 MET A 7 0.330 -3.596 21.406 1.00 1.00 H new ATOM 105 N SER A 8 1.193 -4.693 18.776 1.00 1.00 N ATOM 106 CA SER A 8 -0.008 -4.103 18.123 1.00 1.00 C ATOM 107 C SER A 8 -0.862 -5.211 17.505 1.00 1.00 C ATOM 108 O SER A 8 -2.066 -5.089 17.385 1.00 1.00 O ATOM 109 CB SER A 8 0.546 -3.179 17.039 1.00 1.00 C ATOM 110 OG SER A 8 0.949 -3.957 15.919 1.00 1.00 O ATOM 0 H SER A 8 2.088 -4.414 18.374 1.00 1.00 H new ATOM 0 HA SER A 8 -0.644 -3.565 18.826 1.00 1.00 H new ATOM 0 HB2 SER A 8 -0.212 -2.455 16.740 1.00 1.00 H new ATOM 0 HB3 SER A 8 1.393 -2.612 17.426 1.00 1.00 H new ATOM 0 HG SER A 8 1.477 -4.723 16.226 1.00 1.00 H new ATOM 116 N SER A 9 -0.248 -6.294 17.114 1.00 1.00 N ATOM 117 CA SER A 9 -1.020 -7.415 16.508 1.00 1.00 C ATOM 118 C SER A 9 -1.747 -8.204 17.600 1.00 1.00 C ATOM 119 O SER A 9 -2.762 -8.827 17.358 1.00 1.00 O ATOM 120 CB SER A 9 0.027 -8.290 15.820 1.00 1.00 C ATOM 121 OG SER A 9 1.016 -8.670 16.768 1.00 1.00 O ATOM 0 H SER A 9 0.757 -6.451 17.188 1.00 1.00 H new ATOM 0 HA SER A 9 -1.780 -7.065 15.809 1.00 1.00 H new ATOM 0 HB2 SER A 9 -0.445 -9.176 15.394 1.00 1.00 H new ATOM 0 HB3 SER A 9 0.487 -7.746 14.995 1.00 1.00 H new ATOM 0 HG SER A 9 1.736 -8.005 16.774 1.00 1.00 H new ATOM 127 N LEU A 10 -1.235 -8.182 18.800 1.00 1.00 N ATOM 128 CA LEU A 10 -1.893 -8.930 19.906 1.00 1.00 C ATOM 129 C LEU A 10 -2.810 -8.000 20.705 1.00 1.00 C ATOM 130 O LEU A 10 -3.834 -8.410 21.215 1.00 1.00 O ATOM 131 CB LEU A 10 -0.747 -9.438 20.781 1.00 1.00 C ATOM 132 CG LEU A 10 -0.604 -10.950 20.606 1.00 1.00 C ATOM 133 CD1 LEU A 10 0.420 -11.487 21.607 1.00 1.00 C ATOM 134 CD2 LEU A 10 -1.959 -11.618 20.854 1.00 1.00 C ATOM 0 H LEU A 10 -0.388 -7.677 19.062 1.00 1.00 H new ATOM 0 HA LEU A 10 -2.515 -9.746 19.538 1.00 1.00 H new ATOM 0 HB2 LEU A 10 0.183 -8.940 20.506 1.00 1.00 H new ATOM 0 HB3 LEU A 10 -0.940 -9.199 21.827 1.00 1.00 H new ATOM 0 HG LEU A 10 -0.268 -11.169 19.593 1.00 1.00 H new ATOM 0 HD11 LEU A 10 0.521 -12.565 21.481 1.00 1.00 H new ATOM 0 HD12 LEU A 10 1.384 -11.009 21.433 1.00 1.00 H new ATOM 0 HD13 LEU A 10 0.086 -11.270 22.621 1.00 1.00 H new ATOM 0 HD21 LEU A 10 -1.861 -12.696 20.730 1.00 1.00 H new ATOM 0 HD22 LEU A 10 -2.293 -11.398 21.868 1.00 1.00 H new ATOM 0 HD23 LEU A 10 -2.689 -11.236 20.141 1.00 1.00 H new ATOM 146 N TYR A 11 -2.450 -6.750 20.819 1.00 1.00 N ATOM 147 CA TYR A 11 -3.299 -5.795 21.585 1.00 1.00 C ATOM 148 C TYR A 11 -4.232 -5.041 20.637 1.00 1.00 C ATOM 149 O TYR A 11 -5.400 -4.856 20.915 1.00 1.00 O ATOM 150 CB TYR A 11 -2.312 -4.833 22.249 1.00 1.00 C ATOM 151 CG TYR A 11 -2.752 -4.557 23.667 1.00 1.00 C ATOM 152 CD1 TYR A 11 -4.074 -4.179 23.929 1.00 1.00 C ATOM 153 CD2 TYR A 11 -1.836 -4.678 24.719 1.00 1.00 C ATOM 154 CE1 TYR A 11 -4.480 -3.921 25.244 1.00 1.00 C ATOM 155 CE2 TYR A 11 -2.243 -4.419 26.034 1.00 1.00 C ATOM 156 CZ TYR A 11 -3.566 -4.041 26.296 1.00 1.00 C ATOM 157 OH TYR A 11 -3.966 -3.785 27.591 1.00 1.00 O ATOM 0 H TYR A 11 -1.604 -6.349 20.414 1.00 1.00 H new ATOM 0 HA TYR A 11 -3.931 -6.298 22.317 1.00 1.00 H new ATOM 0 HB2 TYR A 11 -1.310 -5.263 22.245 1.00 1.00 H new ATOM 0 HB3 TYR A 11 -2.261 -3.902 21.685 1.00 1.00 H new ATOM 0 HD1 TYR A 11 -4.780 -4.086 23.117 1.00 1.00 H new ATOM 0 HD2 TYR A 11 -0.816 -4.971 24.517 1.00 1.00 H new ATOM 0 HE1 TYR A 11 -5.500 -3.629 25.446 1.00 1.00 H new ATOM 0 HE2 TYR A 11 -1.537 -4.511 26.846 1.00 1.00 H new ATOM 0 HH TYR A 11 -3.209 -3.916 28.199 1.00 1.00 H new ATOM 167 N SER A 12 -3.725 -4.607 19.520 1.00 1.00 N ATOM 168 CA SER A 12 -4.580 -3.868 18.552 1.00 1.00 C ATOM 169 C SER A 12 -5.243 -4.850 17.584 1.00 1.00 C ATOM 170 O SER A 12 -5.745 -4.472 16.545 1.00 1.00 O ATOM 171 CB SER A 12 -3.624 -2.936 17.807 1.00 1.00 C ATOM 172 OG SER A 12 -3.774 -3.125 16.406 1.00 1.00 O ATOM 0 H SER A 12 -2.754 -4.732 19.234 1.00 1.00 H new ATOM 0 HA SER A 12 -5.381 -3.315 19.043 1.00 1.00 H new ATOM 0 HB2 SER A 12 -3.832 -1.899 18.069 1.00 1.00 H new ATOM 0 HB3 SER A 12 -2.595 -3.140 18.104 1.00 1.00 H new ATOM 0 HG SER A 12 -4.725 -3.088 16.171 1.00 1.00 H new ATOM 178 N GLY A 13 -5.247 -6.111 17.920 1.00 1.00 N ATOM 179 CA GLY A 13 -5.872 -7.118 17.021 1.00 1.00 C ATOM 180 C GLY A 13 -7.124 -7.697 17.685 1.00 1.00 C ATOM 181 O GLY A 13 -8.030 -8.158 17.020 1.00 1.00 O ATOM 0 H GLY A 13 -4.844 -6.486 18.779 1.00 1.00 H new ATOM 0 HA2 GLY A 13 -6.134 -6.657 16.069 1.00 1.00 H new ATOM 0 HA3 GLY A 13 -5.162 -7.916 16.804 1.00 1.00 H new ATOM 185 N TRP A 14 -7.182 -7.680 18.990 1.00 1.00 N ATOM 186 CA TRP A 14 -8.379 -8.234 19.684 1.00 1.00 C ATOM 187 C TRP A 14 -9.418 -7.135 19.907 1.00 1.00 C ATOM 188 O TRP A 14 -10.606 -7.353 19.769 1.00 1.00 O ATOM 189 CB TRP A 14 -7.858 -8.782 21.017 1.00 1.00 C ATOM 190 CG TRP A 14 -7.655 -7.670 22.003 1.00 1.00 C ATOM 191 CD1 TRP A 14 -6.468 -7.080 22.272 1.00 1.00 C ATOM 192 CD2 TRP A 14 -8.639 -7.017 22.862 1.00 1.00 C ATOM 193 NE1 TRP A 14 -6.658 -6.112 23.242 1.00 1.00 N ATOM 194 CE2 TRP A 14 -7.978 -6.036 23.638 1.00 1.00 C ATOM 195 CE3 TRP A 14 -10.025 -7.179 23.044 1.00 1.00 C ATOM 196 CZ2 TRP A 14 -8.665 -5.245 24.561 1.00 1.00 C ATOM 197 CZ3 TRP A 14 -10.719 -6.386 23.972 1.00 1.00 C ATOM 198 CH2 TRP A 14 -10.042 -5.422 24.730 1.00 1.00 C ATOM 0 H TRP A 14 -6.456 -7.308 19.602 1.00 1.00 H new ATOM 0 HA TRP A 14 -8.871 -9.012 19.100 1.00 1.00 H new ATOM 0 HB2 TRP A 14 -8.565 -9.507 21.419 1.00 1.00 H new ATOM 0 HB3 TRP A 14 -6.918 -9.309 20.857 1.00 1.00 H new ATOM 0 HD1 TRP A 14 -5.525 -7.325 21.805 1.00 1.00 H new ATOM 0 HE1 TRP A 14 -5.913 -5.526 23.619 1.00 1.00 H new ATOM 0 HE3 TRP A 14 -10.559 -7.919 22.466 1.00 1.00 H new ATOM 0 HZ2 TRP A 14 -8.137 -4.502 25.140 1.00 1.00 H new ATOM 0 HZ3 TRP A 14 -11.783 -6.520 24.102 1.00 1.00 H new ATOM 0 HH2 TRP A 14 -10.582 -4.817 25.443 1.00 1.00 H new ATOM 209 N SER A 15 -8.984 -5.957 20.253 1.00 1.00 N ATOM 210 CA SER A 15 -9.949 -4.851 20.485 1.00 1.00 C ATOM 211 C SER A 15 -9.905 -3.849 19.332 1.00 1.00 C ATOM 212 O SER A 15 -10.887 -3.202 19.024 1.00 1.00 O ATOM 213 CB SER A 15 -9.489 -4.187 21.780 1.00 1.00 C ATOM 214 OG SER A 15 -9.600 -2.775 21.649 1.00 1.00 O ATOM 0 H SER A 15 -8.002 -5.713 20.385 1.00 1.00 H new ATOM 0 HA SER A 15 -10.975 -5.214 20.550 1.00 1.00 H new ATOM 0 HB2 SER A 15 -10.096 -4.535 22.616 1.00 1.00 H new ATOM 0 HB3 SER A 15 -8.457 -4.464 21.998 1.00 1.00 H new ATOM 0 HG SER A 15 -10.110 -2.415 22.405 1.00 1.00 H new ATOM 220 N SER A 16 -8.774 -3.701 18.699 1.00 1.00 N ATOM 221 CA SER A 16 -8.683 -2.721 17.582 1.00 1.00 C ATOM 222 C SER A 16 -9.292 -1.394 18.032 1.00 1.00 C ATOM 223 O SER A 16 -9.748 -0.598 17.234 1.00 1.00 O ATOM 224 CB SER A 16 -9.501 -3.334 16.445 1.00 1.00 C ATOM 225 OG SER A 16 -8.887 -3.015 15.203 1.00 1.00 O ATOM 0 H SER A 16 -7.916 -4.212 18.905 1.00 1.00 H new ATOM 0 HA SER A 16 -7.657 -2.524 17.271 1.00 1.00 H new ATOM 0 HB2 SER A 16 -9.562 -4.415 16.567 1.00 1.00 H new ATOM 0 HB3 SER A 16 -10.522 -2.952 16.468 1.00 1.00 H new ATOM 0 HG SER A 16 -9.407 -3.407 14.471 1.00 1.00 H new ATOM 231 N PHE A 17 -9.302 -1.157 19.316 1.00 1.00 N ATOM 232 CA PHE A 17 -9.879 0.105 19.844 1.00 1.00 C ATOM 233 C PHE A 17 -8.878 0.789 20.781 1.00 1.00 C ATOM 234 O PHE A 17 -8.627 1.973 20.681 1.00 1.00 O ATOM 235 CB PHE A 17 -11.128 -0.330 20.610 1.00 1.00 C ATOM 236 CG PHE A 17 -11.887 0.893 21.070 1.00 1.00 C ATOM 237 CD1 PHE A 17 -12.831 1.490 20.224 1.00 1.00 C ATOM 238 CD2 PHE A 17 -11.648 1.429 22.340 1.00 1.00 C ATOM 239 CE1 PHE A 17 -13.533 2.623 20.648 1.00 1.00 C ATOM 240 CE2 PHE A 17 -12.351 2.564 22.764 1.00 1.00 C ATOM 241 CZ PHE A 17 -13.294 3.161 21.919 1.00 1.00 C ATOM 0 H PHE A 17 -8.931 -1.791 20.024 1.00 1.00 H new ATOM 0 HA PHE A 17 -10.113 0.821 19.056 1.00 1.00 H new ATOM 0 HB2 PHE A 17 -11.762 -0.947 19.973 1.00 1.00 H new ATOM 0 HB3 PHE A 17 -10.847 -0.941 21.468 1.00 1.00 H new ATOM 0 HD1 PHE A 17 -13.017 1.075 19.244 1.00 1.00 H new ATOM 0 HD2 PHE A 17 -10.922 0.968 22.993 1.00 1.00 H new ATOM 0 HE1 PHE A 17 -14.260 3.083 19.995 1.00 1.00 H new ATOM 0 HE2 PHE A 17 -12.165 2.979 23.744 1.00 1.00 H new ATOM 0 HZ PHE A 17 -13.837 4.035 22.247 1.00 1.00 H new ATOM 251 N THR A 18 -8.301 0.048 21.688 1.00 1.00 N ATOM 252 CA THR A 18 -7.314 0.652 22.628 1.00 1.00 C ATOM 253 C THR A 18 -6.300 1.499 21.853 1.00 1.00 C ATOM 254 O THR A 18 -5.903 2.561 22.288 1.00 1.00 O ATOM 255 CB THR A 18 -6.618 -0.538 23.293 1.00 1.00 C ATOM 256 OG1 THR A 18 -5.820 -1.214 22.332 1.00 1.00 O ATOM 257 CG2 THR A 18 -7.666 -1.500 23.856 1.00 1.00 C ATOM 0 H THR A 18 -8.470 -0.949 21.819 1.00 1.00 H new ATOM 0 HA THR A 18 -7.787 1.308 23.359 1.00 1.00 H new ATOM 0 HB THR A 18 -5.986 -0.180 24.106 1.00 1.00 H new ATOM 0 HG1 THR A 18 -5.372 -1.975 22.756 1.00 1.00 H new ATOM 0 HG21 THR A 18 -7.167 -2.346 24.329 1.00 1.00 H new ATOM 0 HG22 THR A 18 -8.277 -0.981 24.594 1.00 1.00 H new ATOM 0 HG23 THR A 18 -8.302 -1.860 23.047 1.00 1.00 H new ATOM 265 N THR A 19 -5.881 1.037 20.708 1.00 1.00 N ATOM 266 CA THR A 19 -4.893 1.814 19.905 1.00 1.00 C ATOM 267 C THR A 19 -5.297 3.289 19.848 1.00 1.00 C ATOM 268 O THR A 19 -4.462 4.172 19.861 1.00 1.00 O ATOM 269 CB THR A 19 -4.937 1.191 18.509 1.00 1.00 C ATOM 270 OG1 THR A 19 -4.123 1.953 17.627 1.00 1.00 O ATOM 271 CG2 THR A 19 -6.378 1.181 17.996 1.00 1.00 C ATOM 0 H THR A 19 -6.180 0.155 20.292 1.00 1.00 H new ATOM 0 HA THR A 19 -3.893 1.777 20.336 1.00 1.00 H new ATOM 0 HB THR A 19 -4.565 0.168 18.556 1.00 1.00 H new ATOM 0 HG1 THR A 19 -4.148 1.555 16.732 1.00 1.00 H new ATOM 0 HG21 THR A 19 -6.407 0.737 17.001 1.00 1.00 H new ATOM 0 HG22 THR A 19 -7.001 0.596 18.673 1.00 1.00 H new ATOM 0 HG23 THR A 19 -6.754 2.203 17.948 1.00 1.00 H new ATOM 279 N GLY A 20 -6.569 3.559 19.783 1.00 1.00 N ATOM 280 CA GLY A 20 -7.031 4.972 19.722 1.00 1.00 C ATOM 281 C GLY A 20 -6.806 5.647 21.076 1.00 1.00 C ATOM 282 O GLY A 20 -6.745 6.857 21.174 1.00 1.00 O ATOM 0 H GLY A 20 -7.311 2.860 19.769 1.00 1.00 H new ATOM 0 HA2 GLY A 20 -6.489 5.508 18.943 1.00 1.00 H new ATOM 0 HA3 GLY A 20 -8.088 5.008 19.458 1.00 1.00 H new ATOM 286 N ALA A 21 -6.686 4.877 22.123 1.00 1.00 N ATOM 287 CA ALA A 21 -6.468 5.479 23.467 1.00 1.00 C ATOM 288 C ALA A 21 -5.011 5.300 23.900 1.00 1.00 C ATOM 289 O ALA A 21 -4.437 6.152 24.549 1.00 1.00 O ATOM 290 CB ALA A 21 -7.405 4.715 24.402 1.00 1.00 C ATOM 0 H ALA A 21 -6.730 3.858 22.105 1.00 1.00 H new ATOM 0 HA ALA A 21 -6.670 6.550 23.476 1.00 1.00 H new ATOM 0 HB1 ALA A 21 -7.302 5.102 25.416 1.00 1.00 H new ATOM 0 HB2 ALA A 21 -8.435 4.841 24.068 1.00 1.00 H new ATOM 0 HB3 ALA A 21 -7.147 3.656 24.390 1.00 1.00 H new ATOM 296 N SER A 22 -4.408 4.197 23.548 1.00 1.00 N ATOM 297 CA SER A 22 -2.988 3.967 23.940 1.00 1.00 C ATOM 298 C SER A 22 -2.052 4.697 22.977 1.00 1.00 C ATOM 299 O SER A 22 -0.960 5.092 23.335 1.00 1.00 O ATOM 300 CB SER A 22 -2.788 2.454 23.837 1.00 1.00 C ATOM 301 OG SER A 22 -3.524 1.811 24.869 1.00 1.00 O ATOM 0 H SER A 22 -4.836 3.446 23.007 1.00 1.00 H new ATOM 0 HA SER A 22 -2.770 4.339 24.941 1.00 1.00 H new ATOM 0 HB2 SER A 22 -3.120 2.097 22.862 1.00 1.00 H new ATOM 0 HB3 SER A 22 -1.729 2.209 23.923 1.00 1.00 H new ATOM 0 HG SER A 22 -3.399 0.841 24.804 1.00 1.00 H new ATOM 307 N LYS A 23 -2.473 4.877 21.757 1.00 1.00 N ATOM 308 CA LYS A 23 -1.611 5.577 20.768 1.00 1.00 C ATOM 309 C LYS A 23 -2.377 6.739 20.126 1.00 1.00 C ATOM 310 O LYS A 23 -3.431 6.490 19.566 1.00 1.00 O ATOM 311 CB LYS A 23 -1.269 4.514 19.723 1.00 1.00 C ATOM 312 CG LYS A 23 0.249 4.378 19.609 1.00 1.00 C ATOM 313 CD LYS A 23 0.675 4.646 18.165 1.00 1.00 C ATOM 314 CE LYS A 23 1.052 3.324 17.492 1.00 1.00 C ATOM 315 NZ LYS A 23 2.541 3.302 17.493 1.00 1.00 N ATOM 316 OXT LYS A 23 -1.893 7.856 20.207 1.00 1.00 O ATOM 0 H LYS A 23 -3.378 4.569 21.402 1.00 1.00 H new ATOM 0 HA LYS A 23 -0.717 6.003 21.224 1.00 1.00 H new ATOM 0 HB2 LYS A 23 -1.710 3.558 20.004 1.00 1.00 H new ATOM 0 HB3 LYS A 23 -1.693 4.789 18.757 1.00 1.00 H new ATOM 0 HG2 LYS A 23 0.740 5.082 20.281 1.00 1.00 H new ATOM 0 HG3 LYS A 23 0.560 3.378 19.912 1.00 1.00 H new ATOM 0 HD2 LYS A 23 -0.136 5.127 17.618 1.00 1.00 H new ATOM 0 HD3 LYS A 23 1.522 5.331 18.146 1.00 1.00 H new ATOM 0 HE2 LYS A 23 0.644 2.473 18.038 1.00 1.00 H new ATOM 0 HE3 LYS A 23 0.657 3.271 16.477 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 2.876 2.424 17.047 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 2.901 4.120 16.961 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 2.888 3.347 18.472 1.00 1.00 H new